3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide

C11H13F3N6 — CID 118142282

IUPAC3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCCC(F)(F)F)nc2n[nH]c(C)c12
InChIInChI=1S/C11H13F3N6/c1-5-7-8(9(15)16)17-6(18-10(7)20-19-5)3-2-4-11(12,13)14/h2-4H2,1H3,(H3,15,16)(H,17,18,19,20)
InChIKeyIIRPNHFYZUKWEJ-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.83
Rot. Bonds4

About 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide

3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide (PubChem CID 118142282) has the molecular formula C11H13F3N6 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
PubChem CID118142282
Molecular FormulaC11H13F3N6
Molecular Weight286.26 g/mol
Exact Mass286.12
IUPAC Name3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCCC(F)(F)F)nc2n[nH]c(C)c12
InChIInChI=1S/C11H13F3N6/c1-5-7-8(9(15)16)17-6(18-10(7)20-19-5)3-2-4-11(12,13)14/h2-4H2,1H3,(H3,15,16)(H,17,18,19,20)
InChIKeyIIRPNHFYZUKWEJ-UHFFFAOYSA-N
XLogP1.83
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The IUPAC name of 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide (CID 118142282) is 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The canonical SMILES for 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1nc(CCCC(F)(F)F)nc2n[nH]c(C)c12.
What is the InChIKey of 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The InChIKey is IIRPNHFYZUKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6/c1-5-7-8(9(15)16)17-6(18-10(7)20-19-5)3-2-4-11(12,13)14/h2-4H2,1H3,(H3,15,16)(H,17,18,19,20).
What are the key properties of 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide has a molecular weight of 286.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 118142282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).